PubChemLite - Kaempferol 3-sophoroside 7-glucoside (C33H40O21)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O

InChI

InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2

InChIKey

MBFNAZBJKVFNKZ-UHFFFAOYSA-N

Compound name

3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	773.21352	260.6
[M+Na]+	795.19546	263.5
[M-H]-	771.19896	256.7
[M+NH4]+	790.24006	262.0
[M+K]+	811.16940	261.5
[M+H-H2O]+	755.20350	257.6
[M+HCOO]-	817.20444	263.4
[M+CH3COO]-	831.22009	266.8
[M+Na-2H]-	793.18091	286.2
[M]+	772.20569	268.5
[M]-	772.20679	268.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.21352

260.6

[M+Na]+

795.19546

263.5

[M-H]-

771.19896

256.7

[M+NH4]+

790.24006

262.0

[M+K]+

811.16940

261.5

[M+H-H2O]+

755.20350

257.6

[M+HCOO]-

817.20444

263.4

[M+CH3COO]-

831.22009

266.8

[M+Na-2H]-

793.18091

286.2

[M]+

772.20569

268.5

[M]-

772.20679

268.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Kaempferol 3-sophoroside 7-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe